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14 data objects found

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Name: Unraveling the H2 Promotional Effect on Palladium-Catalyzed CO Oxidation Using a Combination of Temporally and Spatially Resolved Investigations Date: 2018-07-26 00:00:00 UTC Description: Stewart, C., Gibson, E. , Morgan, K., Cibin, G., Dent, A. J., Hardacre, C., Kondratenko, E. V., ... DOI: 10.5525/gla.researchdata.654 Location: http://researchdata.gla.ac.uk/id/eprint/654 Article: Unraveling the H2Promotional Effect on Palladium-Catalyzed CO Oxidation Using a Combination of Temporally and Spatially Resolved Investigations
Name: Additional data supporting the publication of: Small bite-angle phosphinophosphinine ligands enable rhodium catalysed hydroboration of carbonyls Date: 2018-01-01 00:00:00 UTC Description: Two zip files containing NMR spectroscopy and mass spectrometry data. DOI: 10.17861/14c23fe6-bc65-4806-ba5e-63642a6ad3e9 Location: https://pureapps2.hw.ac.uk/portal/en/datasets/additional-data-supporting-the-publication-of-small-biteangle-phosphinophosphinine-ligands-enable-rhodium-catalysed-hydroboration-of-carbonyls(14c23fe6-bc65-4806-ba5e-63642a6ad3e9).html Article: Small bite-angle 2-phosphinophosphinine ligands enable rhodium-catalysed hydroboration of carbonyls
Name: Malta.SM.pdf Date: 2017-03-30 00:00:00 UTC Description: Supplementary data for Identification of single-site gold catalysis in acetylene hydrochlorination DOI: Location: https://science.sciencemag.org/content/sci/suppl/2017/03/29/355.6332.1399.DC1/Malta.SM.pdf Article: Identification of single-site gold catalysis in acetylene hydrochlorination
Name: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane Date: 2020-12-16 00:00:00 UTC Description: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenati... DOI: 10.5525/gla.researchdata.1092 Location: http://researchdata.gla.ac.uk/1092/ Article: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane
Name: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoline Particulate Filters and the effect of the manufacturing process on the catalytic activity Date: 2021-06-04 00:00:00 UTC Description: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoli... DOI: 10.5525/gla.researchdata.1141 Location: http://researchdata.gla.ac.uk/id/eprint/1141 Article: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity
Name: Supplemental Information 1: Molecular xyz coordinates Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-1 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-1 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-2 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S2: Molecular energies of molecular No.1 (M1) to molecular No.29 (M29) (in kcal mol−1) calculated by 24 QM methods using the structure optimized at the B3LYP/6-311+G(d) level as starting structures Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-3 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-3 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S3: Reaction energies (in kcal mol−1) of reaction 1–20 calculated by 24 quantum mechanics methods Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-4 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-4 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S4: Errors of reaction energies (in kcal mol−1) of reaction 1–20, relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-5 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-5 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes